Results 191 to 200 of about 7,625,136 (322)

Repartitioned Brillouin-Wigner perturbation theory with a size-consistent second-order correlation energy. [PDF]

J Chem Phys, 2023
Carter-Fenk K, Head-Gordon M.
europepmc   +1 more source

Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76)

Advanced Functional Materials, EarlyView.
Luminescent MOF‐76 materials based on Eu(III) and mixed Eu(III)/Y(III) show rapid and reversible changes in emission intensity in response to O2 with very short response times. The effect is based on triplet quenching of the linker ligands that act as photosensitizers. Average emission lifetimes of a few milliseconds turn out to be mostly unaffected by
Zhenyu Zhao, Christian Weinberger, Jakob Steube, Matthias Bauer, Martin Brehm, Michael Tiemann   +5 more
wiley   +1 more source

An Adaptive Force Matching Potential for Alanine Developed with Møller-Plesset Perturbation Theory and Smooth Fourier Transform Correction Map. [PDF]

J Phys Chem B
Yuan Y, Wang F.
europepmc   +1 more source

Molecular Doping in the Organic Semiconductor Diindenoperylene: Insights from Many-Body Perturbation Theory. [PDF]

J Phys Chem C Nanomater Interfaces, 2023
Mansouri M, Koval P, Sharifzadeh S, Sánchez-Portal D.   +3 more
europepmc   +1 more source

Emergent Spin‐Glass Behavior in an Iron(II)‐Based Metal–Organic Framework Glass

Advanced Functional Materials, EarlyView.
A one‐pot, solvent‐free synthesis yields an Fe2+‐based metal‐organic framework (MOF) glass featuring a continuous random network structure. The material exhibits spin‐glass freezing at 14 K, driven by topological‐disorder and short‐range magnetic frustration, showcasing the potential of MOF glasses as a plattform for cooperative magnetic phenomena in ...
Chinmoy Das, Soma Salamon, Joachim Landers, Jan‐Benedikt Weiß, Wen‐Long Xue, Pascal Kolodzeiski, Roman Pallach, Heiko Wende, Sebastian Henke   +8 more
wiley   +1 more source

DNA Triplet Energies by Free Energy Perturbation Theory. [PDF]

J Chem Theory Comput
García-Messeguer R, Navarrete-Miguel M, Martí S, Tuñón I, Roca-Sanjuán D.   +4 more
europepmc   +1 more source

DNA‐Templated 2D Heterostructures as Phototriggered Dynamic Nanohybrids: From Releasing Molecular Loads to Controlling Enzyme Biocatalytic Function

Advanced Functional Materials, EarlyView.
DNA strands are employed both as dynamic linkers and nanoscale templates for the integration of Ag2S nanoparticles on MoS2, which in turn imparted photothermal responsiveness; this feature permits the selective cargo (fluorophore, quantum dots or an enzyme) release from the MoS2 surface in response to local heat induced by light irradiation.
Kai Chen, Haosen Miao, Weiying Hong, Matteo Palma   +3 more
wiley   +1 more source

Local Electronic Correlation in Multicomponent Møller-Plesset Perturbation Theory. [PDF]

J Chem Theory Comput
Hasecke L, Mata RA.
europepmc   +1 more source

Q-Factor Optimization of Modes in Ordered and Disordered Photonic Systems Using Non-Hermitian Perturbation Theory. [PDF]

ACS Photonics, 2023
Granchi N, Intonti F, Florescu M, García PD, Gurioli M, Arregui G.   +5 more
europepmc   +1 more source

Predicting Atomic Charges in MOFs by Topological Charge Equilibration

Advanced Functional Materials, EarlyView.
An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi, Sumukh Shankar Sharadaprasad, Rochus Schmid   +2 more
wiley   +1 more source